29Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C13	sing	1.74Å	1.81Å
C14	C13	doub	1.38Å	1.36Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.40Å	Aromatic
C15	C10	doub	1.38Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C10	C	sing	1.51Å	1.51Å
O	C	sing	1.43Å	1.44Å
C	C5	sing	1.51Å	1.52Å
C	N	sing	1.47Å	1.48Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.41Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
N	C3	sing	1.47Å	1.43Å
N	C1	sing	1.37Å	1.31Å
C3	C2	sing	1.54Å	1.56Å
C4	C1	sing	1.49Å	1.49Å
C4	C9	doub	1.39Å	1.39Å	Aromatic
C1	N1	doub	1.31Å	1.37Å
C8	C9	sing	1.38Å	1.42Å	Aromatic
C2	N1	sing	1.47Å	1.48Å
C12	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
O	H5	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C13	C14	118.1°	120.0°
CL	C13	C12	122.2°	120.0°
C13	C14	C15	119.3°	120.0°
C14	C13	C12	119.7°	120.0°
C13	C14	H3	120.4°	120.0°
C14	C15	C10	122.5°	120.0°
C15	C14	H3	120.4°	120.0°
C14	C15	H4	118.8°	119.9°
C13	C12	C11	120.8°	120.0°
C13	C12	H1	119.6°	120.0°
C15	C10	C11	118.5°	120.0°
C15	C10	C	116.7°	120.0°
C10	C15	H4	118.8°	120.1°
C12	C11	C10	119.2°	120.0°
C11	C12	H1	119.6°	120.0°
C12	C11	H2	120.4°	120.0°
C11	C10	C	124.6°	120.0°
C10	C11	H2	120.4°	120.0°
C10	C	O	107.7°	110.1°
C10	C	C5	110.2°	110.1°
C10	C	N	122.9°	110.0°
O	C	C5	110.2°	110.1°
O	C	N	105.5°	110.1°
C	O	H5	109.5°	113.9°
C5	C	N	99.9°	106.4°
C	C5	C6	128.3°	132.8°
C	C5	C4	114.1°	106.9°
C	N	C3	129.7°	141.9°
C	N	C1	110.6°	109.0°
C5	C6	C7	121.2°	119.9°
C6	C5	C4	117.5°	120.2°
C5	C6	H6	119.4°	120.0°
C6	C7	C8	119.9°	120.3°
C7	C6	H6	119.4°	120.1°
C6	C7	H7	120.0°	119.8°
C5	C4	C1	100.5°	108.8°
C5	C4	C9	123.4°	119.7°
C7	C8	C9	120.0°	120.2°
C8	C7	H7	120.0°	119.9°
C7	C8	H8	120.0°	119.9°
C3	N	C1	119.4°	109.1°
N	C3	C2	97.2°	103.2°
N	C3	H10	112.5°	110.6°
N	C3	H12	112.4°	110.7°
N	C1	C4	114.7°	108.8°
N	C1	N1	108.2°	113.0°
C3	C2	N1	107.0°	104.1°
C2	C3	H10	112.4°	110.6°
C3	C2	H11	110.1°	110.5°
C2	C3	H12	112.5°	110.7°
C3	C2	H13	110.1°	110.6°
C1	C4	C9	136.1°	131.5°
C4	C1	N1	137.1°	138.1°
C4	C9	C8	118.0°	119.7°
C4	C9	H9	121.0°	120.2°
C1	N1	C2	108.0°	110.6°
C9	C8	H8	120.0°	119.9°
C8	C9	H9	121.0°	120.1°
N1	C2	H11	110.1°	110.5°
N1	C2	H13	110.1°	110.5°
H10	C3	H12	109.5°	110.7°
H11	C2	H13	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C13	C14	C12	178.8°	179.7°
CL	C13	C14	C15	179.2°	180.0°
CL	C13	C12	C11	179.1°	180.0°
CL	C13	C12	H1	0.9°	0.0°
CL	C13	C14	H3	0.8°	0.0°
C13	C14	C15	H3	180.0°	180.0°
C13	C14	C15	C10	0.9°	0.0°
C14	C13	C12	C11	0.4°	0.3°
C14	C13	C12	H1	179.6°	179.7°
C13	C14	C15	H4	179.2°	180.0°
C15	C14	C13	C12	0.4°	0.3°
C14	C15	C10	H4	180.0°	180.0°
C14	C15	C10	C11	2.0°	0.3°
C14	C15	C10	C	177.5°	180.0°
C13	C12	C11	H1	180.0°	180.0°
C13	C12	C11	C10	0.8°	0.0°
C13	C12	C11	H2	179.2°	180.0°
C12	C13	C14	H3	179.6°	179.7°
C15	C10	C11	C12	1.9°	0.3°
C15	C10	C11	C	175.1°	179.7°
C15	C10	C	O	0.3°	30.0°
C15	C10	C	C5	119.8°	91.5°
C15	C10	C	N	123.0°	151.6°
C15	C10	C11	H2	178.1°	179.7°
C10	C15	C14	H3	179.1°	180.0°
C12	C11	C10	H2	180.0°	180.0°
C12	C11	C10	C	177.0°	180.0°
C11	C10	C	O	175.5°	149.7°
C11	C10	C	C5	55.3°	88.8°
C11	C10	C	N	61.8°	28.1°
C10	C11	C12	H1	179.2°	180.0°
C11	C10	C15	H4	178.0°	179.7°
C10	C	O	C5	120.2°	121.5°
C10	C	O	N	132.8°	121.5°
C10	C	C5	N	130.7°	119.2°
C10	C	C5	C6	47.9°	60.8°
C10	C	C5	C4	134.2°	119.2°
C10	C	N	C3	60.0°	60.9°
C10	C	N	C1	126.2°	119.2°
C	C10	C11	H2	3.0°	0.0°
C	C10	C15	H4	2.5°	0.0°
C10	C	O	H5	180.0°	59.3°
O	C	C5	N	110.7°	119.3°
O	C	C5	C6	70.7°	60.7°
O	C	C5	C4	107.1°	119.2°
O	C	N	C3	63.7°	60.7°
O	C	N	C1	110.2°	119.2°
C	C5	C6	C4	177.8°	179.9°
C	C5	C6	C7	178.4°	180.0°
C5	C	N	C3	178.0°	179.9°
C5	C	N	C1	4.1°	0.0°
C	C5	C4	C1	1.7°	0.1°
C	C5	C4	C9	178.4°	179.9°
C5	C	O	H5	59.8°	62.2°
C	C5	C6	H6	1.6°	0.0°
N	C	C5	C6	178.6°	180.0°
N	C	C5	C4	3.6°	0.1°
C	N	C3	C1	173.4°	179.9°
C	N	C3	C2	177.8°	179.9°
C	N	C1	C4	3.6°	0.0°
C	N	C1	N1	177.1°	180.0°
N	C	O	H5	47.2°	179.2°
C	N	C3	H10	64.3°	61.7°
C	N	C3	H12	59.9°	61.4°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C4	C1	179.8°	180.0°
C6	C5	C4	C9	0.3°	0.1°
C5	C6	C7	H7	179.8°	180.0°
C7	C6	C5	C4	0.7°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.6°	0.0°
C6	C7	C8	H8	179.4°	180.0°
C5	C4	C1	N	1.2°	0.0°
C5	C4	C1	C9	179.9°	179.9°
C5	C4	C1	N1	179.9°	180.0°
C5	C4	C9	C8	0.5°	0.1°
C4	C5	C6	H6	179.3°	180.0°
C5	C4	C9	H9	179.5°	180.0°
C7	C8	C9	C4	0.9°	0.1°
C7	C8	C9	H8	180.0°	180.0°
C8	C7	C6	H6	179.8°	180.0°
C7	C8	C9	H9	179.1°	179.9°
N	C3	C2	H10	118.0°	118.4°
N	C3	C2	H12	117.9°	118.5°
C3	N	C1	C4	178.2°	179.9°
C3	N	C1	N1	2.6°	0.0°
N	C3	C2	N1	4.4°	0.0°
N	C3	H10	H12	125.8°	123.1°
N	C3	C2	H11	115.2°	118.6°
N	C3	C2	H13	124.0°	118.7°
C1	N	C3	C2	4.4°	0.0°
N	C1	C4	N1	178.9°	180.0°
N	C1	C4	C9	178.7°	179.9°
N	C1	N1	C2	0.9°	0.0°
C1	N	C3	H10	122.4°	118.4°
C1	N	C3	H12	113.5°	118.4°
C3	C2	N1	C1	3.5°	0.0°
C3	C2	N1	H11	119.6°	118.7°
C3	C2	N1	H13	119.6°	118.7°
C2	C3	H10	H12	125.8°	123.1°
C3	C2	H11	H13	121.1°	122.8°
C1	C4	C9	C8	179.4°	180.0°
C4	C1	N1	C2	178.1°	179.9°
C1	C4	C9	H9	0.6°	0.2°
C9	C4	C1	N1	0.2°	0.2°
C4	C9	C8	H9	180.0°	179.9°
C4	C9	C8	H8	179.1°	179.9°
C1	N1	C2	H11	116.1°	118.7°
C1	N1	C2	H13	123.1°	118.7°
C9	C8	C7	H7	179.4°	180.0°
N1	C2	C3	H10	122.3°	118.4°
N1	C2	H11	H13	121.2°	122.6°
N1	C2	C3	H12	113.6°	118.5°
H1	C12	C11	H2	0.8°	0.0°
H3	C14	C15	H4	0.8°	0.1°
H6	C6	C7	H7	0.2°	0.0°
H7	C7	C8	H8	0.6°	0.0°
H8	C8	C9	H9	0.9°	0.1°
H10	C3	C2	H11	2.7°	0.2°
H10	C3	C2	H13	118.0°	122.9°
H11	C2	C3	H12	126.8°	122.9°
H12	C3	C2	H13	6.1°	0.2°

Release date:	2013-10-16
Definition date:	2013-09-12
Last modified:	2013-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	4MME